CID 12718

Thiocyanatoacetic acid methyl ester

Structural Information

Molecular Formula
C4H5NO2S
SMILES
COC(=O)CSC#N
InChI
InChI=1S/C4H5NO2S/c1-7-4(6)2-8-3-5/h2H2,1H3
InChIKey
WZVLGZCYSGZXPQ-UHFFFAOYSA-N
Compound name
methyl 2-thiocyanatoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

131.0041 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.01138 125.1
[M+Na]+ 153.99332 135.1
[M-H]- 129.99682 127.1
[M+NH4]+ 149.03792 145.7
[M+K]+ 169.96726 135.4
[M+H-H2O]+ 114.00136 114.2
[M+HCOO]- 176.00230 140.7
[M+CH3COO]- 190.01795 182.9
[M+Na-2H]- 151.97877 128.7
[M]+ 131.00355 124.1
[M]- 131.00465 124.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe